2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase ID: 492327
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-27-21-10-9-17(13-22(21)28-2)23(26)18-7-5-11-25(14-18)15-19-12-16-6-3-4-8-20(16)24-19/h3-4,6,8-10,12-13,18,24H,5,7,11,14-15H2,1-2H3
• InChIKey: YISQIPIEBQJANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: (3,4-dimethoxyphenyl)[1-(1H-indol-2-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.606831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2599087
• LogD (pH = 7.4): 3.0045722
• Log P: 3.6013203
• Molar Refractivity: 110.5361 cm^3
• Polarizability: 43.92307 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -4.02
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4